CID 6433889

7-ketocytochalasin d

Structural Information

Molecular Formula
C30H35NO6
SMILES
C[C@H]1C/C=C/[C@H]2C(=O)C(=C)[C@H]([C@@H]3C2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C
InChI
InChI=1S/C30H35NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-25,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,29+,30?/m0/s1
InChIKey
URDNQMPFCSWQIG-NIURYRHESA-N
Compound name
[(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,12,18-trioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.24643 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.253706 218.5
[M+Na]+ 528.235648 224.6
[M-H]- 504.239154 221.2
[M+NH4]+ 523.280253 227.4
[M+K]+ 544.209588 219.6
[M+H-H2O]+ 488.243690 214.9
[M+HCOO]- 550.244631 226.1
[M+CH3COO]- 564.260281 237.7
[M+Na-2H]- 526.221096 211.7
[M]+ 505.24588142 214.2
[M]- 505.24697858 214.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.